PubChemLite - Chembl209023 (C31H42N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)N)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27-,30-/m0/s1

InChIKey

DGHYBCYYYHRXTG-FIBWVYCGSA-N

Compound name

(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	567.29994	235.3
[M+Na]+	589.28188	231.1
[M-H]-	565.28538	240.7
[M+NH4]+	584.32648	236.0
[M+K]+	605.25582	227.8
[M+H-H2O]+	549.28992	224.1
[M+HCOO]-	611.29086	246.3
[M+CH3COO]-	625.30651	263.1
[M+Na-2H]-	587.26733	231.3
[M]+	566.29211	234.6
[M]-	566.29321	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.29994

235.3

[M+Na]+

589.28188

231.1

[M-H]-

565.28538

240.7

[M+NH4]+

584.32648

236.0

[M+K]+

605.25582

227.8

[M+H-H2O]+

549.28992

224.1

[M+HCOO]-

611.29086

246.3

[M+CH3COO]-

625.30651

263.1

[M+Na-2H]-

587.26733

231.3

[M]+

566.29211

234.6

[M]-

566.29321

234.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl209023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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